Gaussian 09 GINC-KIMIK2098 CBGUSER 000163000 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.3185999999999 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2067.inp" -scrdir="/scratch/" chk=000163000.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000163000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 4 5 12 13 6 8 9 16 7 10 11 17 32 33 14 18 15 19 16 24 17 25 20 21 22 26 23 27 22 28 23 29 30 31 1.4562 1.4572 1.7461 1.7726 1.6349 1.4556 1.4547 1.7461 1.635 1.4556 1.4547 1.7461 0.9862 0.9862 1.3949 1.3949 1.3819 1.3819 1.3949 1.0863 1.3949 1.0855 1.395 1.395 1.3947 1.0863 1.3947 1.0854 1.3948 1.0863 1.3949 1.0864 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 12 6 6 6 8 8 9 7 7 7 10 10 11 2 3 1 1 14 1 1 15 12 12 16 13 13 17 2 2 14 3 3 15 12 12 22 13 13 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 13 12 13 13 8 9 16 9 16 16 10 11 17 11 17 17 32 33 14 18 18 15 19 19 16 24 24 17 25 25 14 20 20 15 21 21 22 26 26 23 27 27 22 28 28 23 29 29 20 30 30 21 31 31 119.7774 106.3576 107.7537 109.09 104.9836 108.4875 106.9513 108.0831 105.2263 120.6552 107.993 106.9468 106.9507 108.0799 105.2245 120.6613 107.994 106.9444 115.3782 115.3737 119.9911 120.0084 120.0005 119.0396 119.0641 121.8963 119.9971 120.0853 119.9176 119.0484 120.7168 120.2281 120.013 119.9922 119.9948 120.0126 119.9908 119.9965 120.0022 121.2205 118.7764 119.0588 122.1182 118.8199 120.0025 121.3319 118.6641 120.0015 121.3331 118.6635 120.0029 119.9999 119.9971 119.9984 119.9942 120.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 5 5 13 13 4 4 5 5 12 12 8 9 16 6 6 8 8 9 9 10 11 17 7 7 10 10 11 11 1 1 18 18 1 1 14 14 1 1 19 19 1 1 15 15 12 12 24 24 13 13 25 25 2 2 14 14 3 3 15 15 12 12 26 26 13 13 27 27 16 16 28 28 17 17 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 16 16 16 16 16 16 7 7 7 17 17 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 14 18 14 18 14 18 15 19 15 19 15 19 32 32 32 14 20 14 20 14 20 33 33 33 15 21 15 21 15 21 16 24 16 24 22 26 22 26 17 25 17 25 23 27 23 27 2 20 2 20 3 21 3 21 22 28 22 28 23 29 23 29 20 30 20 30 21 31 21 31 18 30 18 30 19 31 19 31 25.6158 -154.3264 156.1033 -23.8389 -90.0563 90.0015 -24.8194 155.2412 -153.5392 26.5214 89.9431 -89.9963 -52.868 175.8131 61.8179 -90.0648 89.9966 23.8957 -156.043 155.1491 -24.7896 -52.953 175.7231 61.7329 -90.0681 89.9945 23.8913 -156.0461 155.1514 -24.786 -179.9536 0.1421 -0.0113 -179.9157 179.9478 -0.4013 0.0056 179.6565 -179.9485 -0.8879 -0.0108 179.0498 179.9448 0.5878 0.0072 -179.3498 -179.9345 0.0042 -0.03 179.9086 -179.9335 0.0039 1.0012 -179.0614 179.9474 -0.5196 0.0088 179.5417 179.9438 -0.5695 0.0063 179.493 0.0073 -179.9773 -179.6521 0.3634 0.0033 -179.75 179.3818 -0.3715 -0.0145 179.9701 -179.5598 0.4247 -0.01 179.7433 -179.5103 0.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72900 LenC2= 11833 LenP2D= 35828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.77D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00178 0.00258 0.00731 0.00870 0.01118 0.01736 0.01749 0.01770 0.01792 0.02133 0.02149 0.02154 0.02158 0.02158 0.02159 0.02162 0.02166 0.02168 0.02186 0.02229 0.02253 0.02304 0.02338 0.09447 0.09776 0.10481 0.10807 0.11333 0.12190 0.13013 0.13330 0.15357 0.15551 0.15710 0.15743 0.15929 0.15992 0.15997 0.15999 0.16001 0.16007 0.16041 0.17144 0.18553 0.18960 0.19781 0.21951 0.22001 0.22639 0.23279 0.23511 0.23532 0.24002 0.24457 0.24766 0.24976 0.25099 0.25331 0.25607 0.27973 0.28686 0.30836 0.31166 0.35230 0.35237 0.35243 0.35268 0.35270 0.35293 0.35336 0.35400 0.42285 0.42456 0.42587 0.42976 0.44056 0.45297 0.46444 0.46460 0.46500 0.46512 0.46640 0.47191 0.48507 0.49713 0.50201 0.50400 0.78296 0.92575 0.92973 0.93058 0.93693 RFO step: Lambda=-4.93216590D-08. 1 2 3 0.00137978 0.00000157 0.00000000 0.00000112 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.08422 3.09114 3.60234 3.60219 3.50054 3.05477 3.05463 3.55429 3.50437 3.05405 3.05400 3.55589 1.89308 1.89294 2.65065 2.65288 2.65071 2.65333 2.65154 2.07116 2.65176 2.07142 2.65345 2.65296 2.67309 2.06986 2.67283 2.06987 2.67292 2.06863 2.67318 2.06887 2.06718 2.06720 2.17400 1.86150 1.86248 1.85241 1.85341 1.83481 1.90434 1.90480 1.65494 2.11274 1.91830 1.91346 1.89767 1.90876 1.64696 2.11579 1.92524 1.91144 1.88705 1.88642 2.05708 2.05721 2.16698 2.05772 2.05640 2.16750 2.00514 2.13671 2.14123 2.00462 2.13622 2.14154 2.05453 2.05661 2.17193 2.05595 2.05484 2.17218 2.06542 2.09257 2.12490 2.06525 2.09273 2.12461 2.06050 2.09933 2.12336 2.06071 2.09815 2.12407 2.09579 2.09573 2.09163 2.09568 2.09569 2.09181 0.38308 -2.69481 2.73343 -0.34445 -1.59032 1.61499 -0.39083 2.69328 -2.74259 0.34153 1.58187 -1.61720 1.08034 -1.26313 3.05277 -1.57209 1.58535 0.38850 -2.73725 2.75117 -0.37458 1.02858 -1.31674 3.00372 -1.50657 1.65636 0.44496 -2.67529 2.81618 -0.30407 -3.10999 0.01687 -0.03647 3.09040 3.11061 -0.00517 0.03709 -3.07869 3.11247 0.01307 0.03233 -3.06707 -3.10535 0.00010 -0.02517 3.08028 -3.11231 0.01229 0.04406 -3.11453 -3.13481 -0.01613 -0.03555 3.08313 3.13443 -0.00425 0.00985 -3.12883 3.11239 -0.00492 -0.00631 -3.12362 -0.01196 3.13877 3.10331 -0.02915 0.00011 3.13613 -3.10464 0.03138 -0.00998 3.12251 3.12866 -0.02204 0.01459 -3.12145 3.13152 -0.00451 0.00008 0.00002 0.00001 -0.00002 0.00003 -0.00008 0.00001 0.00002 0.00000 -0.00009 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00009 0.00019 -0.00002 0.00008 -0.00015 0.00000 0.00028 0.00000 -0.00020 0.00008 0.00027 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00008 0.00004 0.00005 0.00010 -0.00024 0.00002 -0.00005 -0.00012 0.00007 0.00004 0.00000 -0.00023 0.00031 -0.00022 0.00000 0.00039 -0.00028 0.00005 0.00010 -0.00001 0.00001 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-0.00005 0.00000 -0.00002 -0.00005 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00009 -0.00005 -0.00008 0.00002 0.00001 0.00001 0.00005 0.00000 -0.00009 0.00002 0.00004 0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00007 -0.00003 -0.00002 0.00005 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00034 -0.00032 -0.00031 -0.00028 -0.00030 -0.00028 0.00007 0.00007 0.00003 0.00003 0.00000 0.00001 0.00023 0.00025 0.00024 -0.00009 -0.00002 -0.00008 -0.00002 -0.00016 -0.00010 -0.00006 0.00001 -0.00004 0.00043 0.00049 0.00044 0.00051 0.00037 0.00043 -0.00003 -0.00007 -0.00005 -0.00009 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0.00000 0.00004 -0.00004 -0.00003 0.00005 -0.00002 -0.00004 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00037 -0.00038 -0.00033 -0.00035 -0.00030 -0.00031 0.00030 0.00036 0.00026 0.00032 0.00024 0.00029 -0.00050 -0.00054 -0.00050 -0.00095 -0.00100 -0.00096 -0.00101 -0.00092 -0.00097 -0.00113 -0.00111 -0.00083 0.00217 0.00211 0.00192 0.00187 0.00194 0.00188 -0.00005 -0.00006 -0.00004 -0.00005 0.00004 0.00012 0.00003 0.00011 0.00013 0.00008 0.00007 0.00002 -0.00011 -0.00012 -0.00006 -0.00006 -0.00008 -0.00002 -0.00007 -0.00001 -0.00010 -0.00004 -0.00005 0.00001 0.00015 0.00007 0.00009 0.00002 0.00005 0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00001 0.00003 -0.00011 -0.00007 -0.00003 0.00000 0.00003 0.00001 0.00006 0.00004 3.08442 3.09123 3.60249 3.60211 3.50060 3.05457 3.05463 3.55456 3.50431 3.05380 3.05409 3.55615 1.89308 1.89293 2.65064 2.65287 2.65071 2.65334 2.65153 2.07116 2.65175 2.07141 2.65341 2.65293 2.67310 2.06986 2.67282 2.06986 2.67294 2.06862 2.67320 2.06887 2.06718 2.06720 2.17397 1.86153 1.86250 1.85249 1.85350 1.83458 1.90439 1.90483 1.65477 2.11273 1.91836 1.91348 1.89745 1.90911 1.64674 2.11570 1.92565 1.91120 1.88712 1.88655 2.05704 2.05722 2.16701 2.05771 2.05643 2.16749 2.00510 2.13676 2.14123 2.00461 2.13614 2.14163 2.05446 2.05662 2.17199 2.05602 2.05473 2.17222 2.06541 2.09262 2.12485 2.06525 2.09278 2.12457 2.06046 2.09939 2.12334 2.06067 2.09812 2.12413 2.09579 2.09573 2.09163 2.09569 2.09568 2.09181 0.38271 -2.69518 2.73310 -0.34480 -1.59061 1.61468 -0.39053 2.69364 -2.74232 0.34185 1.58211 -1.61691 1.07984 -1.26368 3.05227 -1.57304 1.58435 0.38754 -2.73826 2.75025 -0.37554 1.02745 -1.31785 3.00288 -1.50440 1.65848 0.44689 -2.67342 2.81812 -0.30219 -3.11004 0.01681 -0.03651 3.09035 3.11064 -0.00505 0.03711 -3.07858 3.11260 0.01314 0.03241 -3.06705 -3.10546 -0.00002 -0.02523 3.08021 -3.11238 0.01227 0.04399 -3.11454 -3.13491 -0.01617 -0.03560 3.08314 3.13458 -0.00418 0.00994 -3.12881 3.11244 -0.00491 -0.00632 -3.12366 -0.01191 3.13878 3.10328 -0.02921 0.00011 3.13615 -3.10463 0.03140 -0.01008 3.12243 3.12863 -0.02204 0.01461 -3.12144 3.13158 -0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.007408 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.320003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 3 3 6 7 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 4 5 12 13 6 8 9 16 7 10 11 17 32 33 14 18 15 19 16 24 17 25 20 21 22 26 23 27 22 28 23 29 30 31 1.6321 1.6358 1.9063 1.9062 1.8524 1.6165 1.6164 1.8809 1.8544 1.6161 1.6161 1.8817 1.0018 1.0017 1.4027 1.4038 1.4027 1.4041 1.4031 1.096 1.4032 1.0961 1.4041 1.4039 1.4145 1.0953 1.4144 1.0953 1.4144 1.0947 1.4146 1.0948 1.0939 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 12 6 6 6 8 8 9 7 7 7 10 10 11 2 3 1 1 14 1 1 15 12 12 16 13 13 17 2 2 14 3 3 15 12 12 22 13 13 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 12 13 12 13 13 8 9 16 9 16 16 10 11 17 11 17 17 32 33 14 18 18 15 19 19 16 24 24 17 25 25 14 20 20 15 21 21 22 26 26 23 27 27 22 28 28 23 29 29 20 30 30 21 31 31 124.561 106.6562 106.7122 106.1354 106.1926 105.1271 109.1107 109.1368 94.8212 121.0513 109.9104 109.6333 108.7287 109.3636 94.364 121.2258 110.3083 109.5176 108.1199 108.0842 117.8619 117.8695 124.1587 117.8987 117.8231 124.1888 114.8863 122.4246 122.6835 114.8561 122.3962 122.7013 117.7157 117.8349 124.4425 117.7974 117.7336 124.4566 118.3401 119.8952 121.7475 118.3302 119.9049 121.7313 118.0577 120.2828 121.6593 118.0698 120.2151 121.7 120.0798 120.0766 119.8416 120.0734 120.0742 119.8516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 5 5 13 13 4 4 5 5 12 12 8 9 16 6 6 8 8 9 9 10 11 17 7 7 10 10 11 11 1 1 18 18 1 1 14 14 1 1 19 19 1 1 15 15 12 12 24 24 13 13 25 25 2 2 14 14 3 3 15 15 12 12 26 26 13 13 27 27 16 16 28 28 17 17 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 16 16 16 16 16 16 7 7 7 17 17 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 14 18 14 18 14 18 15 19 15 19 15 19 32 32 32 14 20 14 20 14 20 33 33 33 15 21 15 21 15 21 16 24 16 24 22 26 22 26 17 25 17 25 23 27 23 27 2 20 2 20 3 21 3 21 22 28 22 28 23 29 23 29 20 30 20 30 21 31 21 31 18 30 18 30 19 31 19 21.9488 -154.401 156.6141 -19.7356 -91.1184 92.5319 -22.3932 154.3134 -157.1386 19.568 90.6345 -92.6589 61.8989 -72.3722 174.9106 -90.0739 90.834 22.2594 -156.8326 157.6305 -21.4616 58.933 -75.4436 172.1002 -86.3203 94.9026 25.4945 -153.2827 161.3554 -17.4218 -178.1893 0.9667 -2.0894 177.0667 178.2246 -0.2962 2.1249 -176.3959 178.3312 0.7486 1.8526 -175.73 -177.9234 0.0057 -1.4424 176.4868 -178.3221 0.7043 2.5242 -178.4493 -179.6115 -0.9241 -2.0371 176.6502 179.5896 -0.2434 0.5643 -179.2687 178.3267 -0.2821 -0.3614 -178.9702 -0.6852 179.8381 177.8068 -1.6699 0.0065 179.6871 -177.8829 1.7977 -0.5716 178.9064 179.259 -1.2631 0.8357 -178.8457 179.4227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3185999999999 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.440486 0.000000 5.440443 7.646738 0.000000 1.456186 5.360041 5.390111 0.000000 1.457190 6.562300 6.490585 2.520223 0.000000 6.027321 1.634930 8.827255 5.726254 7.012792 0.000000 6.027258 7.051689 1.634968 6.072063 7.206853 8.396719 0.000000 5.391682 1.455627 6.690381 5.058973 6.701149 2.485876 6.078678 0.000000 6.525218 1.454671 8.459994 6.644837 7.567778 2.503095 7.646601 2.528670 0.000000 5.391640 7.402696 1.455570 4.952205 6.543015 8.392277 2.485853 6.299256 8.383478 0.000000 6.525160 9.056104 1.454658 6.571216 7.395327 10.266341 2.503065 8.122394 9.811676 2.528686 0.000000 1.746130 4.024162 6.152877 2.569368 2.614709 4.708730 6.292905 4.325096 4.961150 6.182733 7.363160 0.000000 1.772581 6.167979 4.004724 2.614704 2.569255 7.093615 4.690921 5.886154 7.108374 4.312360 4.938356 2.855513 0.000000 2.725722 2.726074 6.144624 2.917181 3.863144 3.493924 6.050721 2.947920 3.830184 6.000925 7.490378 1.394862 3.649980 0.000000 2.725734 6.144470 2.726029 2.945921 3.799874 7.157567 3.493907 5.550115 7.119574 2.947886 3.830093 3.630479 1.381869 3.965627 0.000000 4.023987 1.746120 7.119678 4.291323 5.001566 2.687276 6.749977 2.595776 2.577937 7.046898 8.469985 2.416002 4.863815 1.394938 5.162526 0.000000 4.023936 7.118917 1.746149 4.322076 4.924877 8.277661 2.687296 6.439874 7.951139 2.595773 2.577911 4.846012 2.393115 5.162133 1.394859 6.229508 0.000000 2.726013 4.535865 7.134045 3.820782 2.973359 5.210595 7.179369 5.174068 5.150911 7.354605 8.244003 1.394930 3.649727 2.416036 4.643372 2.789745 5.699181 0.000000 2.726062 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1.22760 0.97485 1.00600 1.13816 0.46636 1.79994 1.80057 1.80015 0.20814 0.20704 0.20795 0.75577 0.76245 0.75161 0.49154 0.25378 0.39097 0.74092 1.22756 0.97483 1.00652 1.16715 0.34951 1.79891 1.80072 1.79924 0.20771 0.20786 0.20767 0.74184 0.76158 0.74373 0.34292 0.42919 0.31133 0.74092 1.22756 0.97485 1.00650 1.16705 0.35037 1.80058 1.79918 1.79913 0.20737 0.20812 0.20773 0.75957 0.74615 0.74178 0.31836 0.42950 0.33664 1.13253 0.85907 0.95567 1.03131 1.25364 1.13968 1.01576 0.44761 0.40568 0.30440 1.13253 0.85906 0.95561 1.03058 1.25246 0.94068 1.21557 0.44713 0.25113 0.46329 1.13235 0.85941 0.94086 0.94621 1.14173 1.30983 1.01104 0.44349 0.53851 0.25031 1.13235 0.85941 0.94063 0.94581 1.04897 1.21131 1.20268 0.29306 0.47544 0.46636 1.13256 0.85902 0.96117 1.01140 1.08077 1.13811 1.18259 0.35578 0.38494 0.42745 1.13259 0.85897 0.96584 1.01797 1.16495 1.23910 0.98799 0.39945 0.45185 0.29704 1.13257 0.85901 0.96224 1.01253 1.20427 1.21000 0.98482 0.44516 0.43780 0.27630 1.13259 0.85897 0.96573 1.01759 0.94365 1.23763 1.21103 0.25718 0.45642 0.43583 1.17424 0.81382 0.74396 0.53700 0.85729 0.92851 0.88312 0.05573 0.00142 0.07535 1.17425 0.81380 0.74444 0.52486 0.85061 0.93474 0.88044 0.03932 0.00077 0.09088 1.17433 0.81389 0.75114 0.56148 0.86000 0.91412 0.85625 0.05088 0.06519 0.19676 1.17432 0.81389 0.75119 0.55760 0.86706 0.91899 0.85297 0.05125 0.09066 0.17300 1.17423 0.81386 0.74881 0.55523 0.90327 0.87130 0.90055 0.05316 -0.01984 0.16894 1.17423 0.81386 0.74953 0.55490 0.90672 0.86682 0.90023 0.11038 -0.01751 0.11268 1.17439 0.81398 0.75963 0.54337 0.86534 0.93551 0.81743 0.06886 0.19533 0.06664 1.17437 0.81398 0.75937 0.53559 0.87145 0.93763 0.81793 0.06322 0.19412 0.06656 1.17439 0.81398 0.76010 0.55099 0.89161 0.89387 0.83219 0.18804 -0.03464 0.13867 1.17438 0.81399 0.75983 0.54894 0.89624 0.89627 0.82635 0.18181 -0.01419 0.12511 1.17438 0.81409 0.75935 0.51468 0.86522 0.90813 0.85228 0.05348 0.04904 0.17824 1.17438 0.81409 0.75915 0.51540 0.86795 0.90903 0.84816 0.05715 0.04889 0.17847 0.50569 0.17384 0.50555 0.17287 0.51141 0.20019 0.51129 0.19858 0.50996 0.19180 0.51001 0.19290 0.51524 0.22110 0.51566 0.22215 0.46827 0.12454 0.46905 0.12655 3.0996 -6.6534 5.2082 9.0000 -180.7394 -175.5419 -160.6741 1.0674 -13.7383 -16.6518 -8.4210 -3.2234 11.6444 1.0674 -13.7383 -16.6518 73.6193 -87.5063 45.6854 -6.5027 -206.1286 8.8231 28.4342 -27.5288 56.2933 -22.3438 -10312.9726 -3518.8861 -1102.8146 91.8826 -171.7843 -27.6172 -160.6117 -81.0351 -96.5885 -2374.2762 -1566.9649 -764.5374 -199.0762 -28.1336 40.9890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3185999999999 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656102 0.000000 5.658557 7.901798 0.000000 1.632097 5.585222 5.586432 0.000000 1.635763 6.868754 6.868738 2.892827 0.000000 6.075883 1.852405 9.161037 5.777531 7.103259 0.000000 6.032787 6.951151 1.854434 6.108255 7.369933 8.453490 0.000000 5.667089 1.616513 6.897033 5.277272 7.116734 2.829354 5.967654 0.000000 6.918514 1.616440 8.879265 7.063601 8.017564 2.829752 7.678116 2.814532 0.000000 5.691325 7.735873 1.616134 5.153690 7.028943 8.781111 2.824078 6.543339 8.894551 0.000000 6.926667 9.430323 1.616107 6.981217 7.942029 10.743324 2.835152 8.451318 10.319187 2.816330 0.000000 1.906276 4.105270 6.391985 2.842739 2.835977 4.653246 6.201797 4.522645 5.196104 6.531733 7.761771 0.000000 1.906196 6.379900 4.106919 2.843697 2.836965 7.241929 4.601204 6.132308 7.490559 4.548011 5.205478 3.027209 0.000000 2.846151 2.821555 6.359910 3.092616 4.084408 3.491038 5.939585 3.141520 4.101658 6.306406 7.859336 1.402664 3.791033 0.000000 2.846638 6.336536 2.823587 3.096628 4.087262 7.334053 3.439866 5.745090 7.489939 3.167513 4.111726 3.786461 1.402696 4.091929 0.000000 4.131097 1.880850 7.349349 4.472533 5.163511 2.748573 6.628347 2.867324 2.862436 7.381160 8.826871 2.364888 4.987345 1.403133 5.290854 0.000000 4.131292 7.321664 1.881694 4.476452 5.166020 8.499843 2.740572 6.649583 8.323769 2.874647 2.860866 4.982835 2.364616 5.292490 1.403250 6.361999 0.000000 2.847212 4.664681 7.384815 4.082630 3.072642 5.172457 7.094707 5.435549 5.415903 7.723217 8.634619 1.403843 3.806752 2.479822 4.801004 2.783944 5.833427 0.000000 2.846657 7.373558 4.665459 4.082907 3.072485 8.297288 5.170079 7.280220 8.314818 5.442775 5.410688 3.807611 1.404080 4.807147 2.480404 5.840484 2.784046 4.136987 0.000000 4.695531 2.824094 8.241939 5.392724 5.365740 3.501918 7.465603 4.105041 3.134477 8.468547 9.620586 2.789942 5.539921 2.483749 6.089886 1.404144 7.074896 2.450960 6.109360 0.000000 4.695119 8.220880 2.823177 5.394295 5.366449 9.445992 3.537992 7.727883 9.086944 4.097642 3.115714 5.539094 2.789599 6.096635 2.483783 7.082070 1.403883 6.106482 2.450882 7.565821 0.000000 4.169374 4.143079 8.252235 5.220085 4.464037 4.682599 7.675917 5.253851 4.530491 8.615026 9.526820 2.420130 5.031791 2.864498 5.871413 2.416740 6.832922 1.414541 5.348466 1.414447 7.115407 0.000000 4.168709 8.240320 4.142716 5.219861 4.463056 9.348645 4.716485 8.006590 9.080823 5.248074 4.513135 5.034588 2.420089 5.881457 2.864905 6.845027 2.416791 5.350460 1.414401 7.122127 1.414588 6.433676 0.000000 2.979879 2.964751 5.871892 2.663192 4.442154 3.564007 5.556980 2.733049 4.449071 5.580275 7.440510 2.194837 3.823823 1.096009 3.799577 2.197927 5.041659 3.474533 5.047526 3.479481 6.050797 3.960217 6.044863 0.000000 2.980251 5.865128 2.967609 2.662978 4.441867 6.762771 3.522667 5.089073 7.145600 2.758588 4.458608 3.828680 2.194688 3.810806 1.096147 5.053127 2.198332 5.051330 3.474505 6.058203 3.479276 6.048036 3.959981 3.244984 0.000000 2.934574 5.759102 7.676919 4.387021 2.584506 6.196545 7.562857 6.489434 6.483910 8.106712 8.802528 2.168708 3.814159 3.455707 5.023056 3.878252 5.975018 1.095323 3.828058 3.454418 6.043541 2.197989 5.075599 4.358049 5.437072 0.000000 2.933780 7.672733 5.759462 4.385673 2.582387 8.458443 6.218171 7.785145 8.568856 6.488527 6.471309 3.818037 2.169027 5.030752 3.456260 5.984907 3.878339 3.832894 1.095326 6.051406 3.454297 5.079776 2.197695 5.436553 4.357696 3.256680 0.000000 5.789876 2.923885 9.079418 6.441638 6.426823 3.562601 8.146419 4.403507 2.672248 9.325074 10.444548 3.884113 6.581717 3.461384 7.077163 2.172584 7.998813 3.453464 7.108110 1.094671 8.470484 2.196435 8.054669 4.366400 7.026960 4.378418 7.042557 0.000000 5.789376 9.069526 2.920518 6.440340 6.425276 10.380955 3.631615 8.510458 9.855374 4.383706 2.635610 6.588143 3.883949 7.093246 3.460995 8.018933 2.171732 7.114270 3.453779 8.484379 1.094797 8.059868 2.197094 7.025935 4.365417 7.041524 4.378585 9.340512 0.000000 5.026114 5.000582 9.116984 6.190119 5.048331 5.470007 8.510056 6.222329 5.126321 9.581468 10.311597 3.416803 5.820940 3.958342 6.756032 3.412800 7.632750 2.179108 5.925206 2.176499 7.760605 1.093906 6.959115 5.053950 7.027500 2.539287 5.511919 2.533478 8.662661 0.000000 5.025243 9.109516 4.999500 6.188748 5.046041 10.232301 5.532182 8.968758 9.852088 6.207222 5.098736 5.826214 3.416812 6.768941 3.958730 7.649350 3.412844 5.930716 2.178963 7.772604 2.176739 6.963805 1.093913 7.026639 5.053527 5.510292 2.538872 8.662634 2.534437 7.346548 0.000000 6.937463 2.364155 9.667105 6.493947 8.022149 1.001777 8.910117 3.020407 3.100791 9.187381 11.259222 5.592070 8.055094 4.365418 8.029279 3.655919 9.164437 6.163640 9.161719 4.423353 10.177488 5.655236 10.171030 4.282823 7.375669 7.193151 9.376833 4.362699 11.082073 6.417557 11.082133 0.000000 6.872712 7.285677 2.365495 6.794610 8.269323 8.799851 1.001701 6.158230 7.963578 2.991754 3.130203 6.991451 5.530072 6.582682 4.303167 7.200221 3.646326 7.930574 6.157543 8.103725 4.465057 8.439030 5.693006 6.110275 4.217898 8.460980 7.209710 8.719636 4.445830 9.292461 6.488795 9.157608 0.000000 0.2721636 0.1156058 0.0939769 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72900 LenC2= 11573 LenP2D= 34658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.34D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2255.74285926335 -2255.31833442204 0.424524841314 -2256.57250093621 -1.254166514169 -2256.75885458965 -0.186353653438 -2256.98297130847 -0.224116718824 -2257.01171389252 -0.028742584043 -2257.01829322232 -0.006579329807 -2257.01894037403 -0.000647151708 -2257.01903782024 -0.000097446211 -2257.01903873662 -0.000000916381 -2257.01904096060 -0.000002223978 -2257.01901113256 0.000029828039 -2257.01901142045 -0.000000287890 -2257.01901138962 0.000000030830 -2257.01901169318 -0.000000303561 -2257.01901171653 -0.000000023344 -2257.01901171738 -0.000000000853 -2257.01901171758 -0.000000000196 -2257.01901171761 -0.000000000032 -2257.01901171756 0.000000000047 -2257.01901172 20 2.253872786415e+03 -1.033311778747e+04 3.316880705399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367630. IVT= 247680 IEndB= 247680 NGot= 2818572288 MDV= 2108602959 LenX= 2108602959 LenY= 2108527442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21946398e+00 -2.61765866e+00 2.04906928e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011744803 0.043483287 0.082340599 -0.008262244 -0.069590029 -0.014581467 0.043753959 -0.046271152 0.028586237 0.004607937 0.098758152 -0.148993250 -0.000677696 -0.177310086 -0.001840603 0.065218662 -0.015931538 -0.050430763 0.029634143 0.045656434 0.065973173 -0.120729752 0.101286748 -0.062422045 0.085992679 0.038632768 0.129820921 0.046919010 0.051789063 -0.153247685 -0.153517790 -0.003385720 0.047444400 0.040154306 0.015992465 0.037677521 -0.017120743 0.014453334 0.020690145 -0.005828145 0.008957226 -0.010382138 0.001475860 0.017052518 -0.006172786 -0.017986128 -0.051899095 0.002559390 0.024161915 -0.044776794 0.013073329 -0.005236093 -0.011700738 0.003759056 -0.001627161 -0.015286149 0.011149405 0.012220418 0.000692639 0.008136809 -0.011122389 0.001661579 0.008845588 0.002422711 -0.003357395 0.003678882 -0.004063374 -0.004607384 0.003983564 -0.003698794 0.004408543 -0.005862773 0.002034258 0.003450177 -0.008616522 -0.004334562 -0.005923277 -0.002750271 0.004522405 -0.005934196 -0.003393271 0.004541680 0.005532008 0.002324449 -0.005721256 0.004775983 0.000513209 0.002277105 -0.003036085 0.003359173 -0.002543416 -0.002961191 0.003367029 -0.001300538 0.001033311 -0.006968618 0.005577839 0.004354596 -0.001620684 0.177310086 0.046862199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2257.23130759185 -2257.23134023669 -0.000032644833 -2257.23133724652 0.000002990164 -2257.23134077078 -0.000003524256 -2257.23134075482 0.000000015962 -2257.23134085069 -0.000000095868 -2257.23134085958 -0.000000008897 -2257.23134085980 -0.000000000221 -2257.23134085982 -0.000000000014 -2257.23134085971 0.000000000112 -2257.23134086 10 2.249354361261e+03 -1.008519184604e+04 3.197563984550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367630. IVT= 247680 IEndB= 247680 NGot= 2818572288 MDV= 2108602959 LenX= 2108602959 LenY= 2108527442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.342860 -88.341533 -88.322541 -18.823398 -18.821985 -18.806404 -18.806315 -18.805406 -18.805319 -18.790047 -18.789969 -10.004693 -10.003881 -9.999060 -9.998832 -9.983589 -9.983122 -9.977140 -9.976285 -9.976098 -9.975658 -9.972292 -9.971803 -7.933375 -7.932063 -7.914597 -5.952933 -5.952076 -5.951635 -5.950756 -5.950518 -5.949196 -5.934453 -5.932461 -5.931738 -1.025836 -1.024553 -0.995380 -0.939370 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22.473698 22.491398 22.495302 22.514991 22.585595 22.599700 22.626574 22.643673 22.710477 22.730058 41.333408 41.334167 41.384585 41.389247 41.414793 41.417592 41.425840 41.427624 191.484541 191.524461 191.720952 121.098361 121.098358 121.097951 29.119178 29.119235 29.118269 29.118264 29.118211 29.118266 29.118893 29.118790 15.952980 15.952975 15.953250 15.953373 15.953501 15.953525 15.954689 15.954665 15.954686 15.954684 15.955722 15.955725 18.407936 18.407930 18.406067 17.470531 17.476389 17.470456 17.476375 17.477328 17.477389 17.467799 17.474493 17.475980 2.584749 2.585515 2.577624 2.778736 2.778434 2.870098 2.870550 2.834028 1.584263 1.549846 1.944216 1.825865 1.741070 1.657692 2.486919 2.454573 2.321083 1.565726 1.691943 1.853101 2.133758 1.466133 1.464417 2.152713 2.148631 1.545415 1.671714 1.558137 1.958206 1.838091 2.036773 1.253053 1.239617 2.587460 2.571507 2.528337 1.168241 1.532930 1.725359 1.393457 1.671416 1.623034 1.828661 1.850259 1.405357 2.096262 2.101728 1.603720 1.514299 1.929688 1.869811 1.691138 2.099322 2.080766 2.313858 2.309595 2.224125 2.478589 2.307883 2.441023 2.341119 2.183325 3.252166 3.213934 1.978158 1.893026 2.182600 1.638551 2.876383 2.766982 2.801337 2.791381 2.884471 2.874190 2.814761 2.822223 2.986453 3.012544 1.493768 1.495602 1.871296 1.942845 1.463430 1.413208 1.392453 1.324591 1.265831 1.589252 1.434584 1.658007 1.272458 1.131722 1.286908 1.244735 1.179354 1.334643 1.484829 1.311742 1.340460 1.629695 1.558912 1.496633 1.636374 1.745176 1.467950 1.742323 1.613296 1.749209 1.778436 1.674003 1.833347 1.935980 2.116346 2.162584 1.772863 2.106363 2.084467 2.223378 2.109257 1.999453 2.303012 2.357440 2.032243 2.076594 1.940716 1.891300 2.089799 1.781582 2.156391 2.420628 2.491137 2.799381 2.574445 2.517547 2.315843 2.347080 2.384074 2.827585 3.129596 2.705853 3.025344 2.553353 2.526066 2.493154 2.369670 2.312654 2.207323 2.133517 2.144733 2.599059 2.718412 2.729121 2.509770 2.599278 2.696215 2.698265 2.688809 2.495538 2.618419 2.455777 2.545461 2.615629 2.667534 2.735314 2.616645 2.581600 2.788616 2.851980 2.746706 2.557234 2.640855 2.855305 2.827308 2.799077 2.840686 2.754780 3.208860 2.977169 2.994891 3.011140 3.089084 3.073325 2.967754 2.958669 3.190735 3.070163 3.285255 3.190891 2.704195 2.643171 2.754525 2.792853 3.932217 4.427614 3.575121 3.047056 4.821298 4.775372 3.286478 4.824797 3.080336 4.683079 4.800776 4.788274 13.809440 13.807076 13.872559 13.874777 13.871807 13.873579 13.877283 13.818235 13.879680 29.694653 29.715516 29.828005 57.407938 57.404043 57.408521 57.407679 57.405952 57.406371 57.396932 57.396694 57.396320 57.397753 57.385003 57.385470 105.861217 105.861228 105.856297 105.855580 105.854633 105.853660 105.853118 105.852648 495.283592 495.329868 495.527623 2.249354361261D+03 PT10268.200S Tue Sep 5 03:07:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H 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6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H 0.872404 0.996218 0.997935 -0.504952 -0.518777 -0.560973 -0.564843 -0.488888 -0.491635 -0.484665 -0.490720 -0.028723 -0.025646 -0.255418 -0.257077 -0.024924 -0.023037 -0.230176 -0.232745 -0.220360 -0.225484 -0.180764 -0.180712 0.324476 0.325676 0.291536 0.291777 0.293975 0.295647 0.259588 0.259696 0.390635 0.390960 0.00000 6.82752404e-01 -1.31575797e+00 2.32778517e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7354 -3.3443 5.9166 7.0145 -159.0298 -159.6725 -165.8594 3.9416 -11.9905 -18.0144 2.4907 1.8481 -4.3388 3.9416 -11.9905 -18.0144 143.4168 17.1932 67.9260 -20.2260 -85.7918 18.5597 14.8415 -18.3521 63.6589 -51.3389 -10183.2079 -3502.0377 -1257.9093 499.3247 -300.7779 -161.0237 -134.0552 -5.1820 -91.8980 -2115.5925 -1727.7373 -804.5302 -295.2078 -149.2351 59.0272 0 -2257.2313409 9.587E-9 2.486E-5 1.851802,1.3739856,-3.2257876,2.9305015,-8.9146119,-13.3932453 C01 [X(C12H10O8S3)] 0.6827524 -1.315758 2.3277852 @ -0.000018304 -0.000023174 0.000066236 -0.000060070 0.000077409 -0.000013796 0.000042932 0.000045145 -0.000096381 0.000002629 0.000054677 -0.000072315 -0.000000165 -0.000019802 -0.000012189 0.000012342 -0.000013350 -0.000009471 0.000008779 -0.000007070 -0.000001346 0.000059771 -0.000041372 0.000041228 -0.000004538 0.000001919 0.000019903 -0.000028095 -0.000011834 0.000089815 -0.000037189 -0.000007176 0.000003082 0.000010858 0.000005950 0.000012663 0.000016980 -0.000003017 -0.000005636 -0.000001062 0.000013570 -0.000006018 -0.000001593 0.000011137 -0.000002264 -0.000005039 -0.000044787 0.000007190 0.000016688 -0.000027581 0.000019138 -0.000011265 0.000004140 0.000001234 -0.000001302 0.000000871 -0.000004572 0.000002179 0.000012658 0.000000421 -0.000009839 0.000006067 -0.000008052 -0.000002406 -0.000011931 -0.000004371 0.000004771 -0.000006376 -0.000007642 -0.000000338 -0.000000938 0.000001979 0.000002078 0.000000157 0.000000548 0.000002855 -0.000002527 -0.000007229 -0.000002402 -0.000001600 -0.000010452 -0.000002395 -0.000004696 0.000002646 -0.000000068 -0.000002019 -0.000004808 -0.000001199 -0.000005024 -0.000003772 -0.000001650 -0.000003670 -0.000008314 0.000000640 0.000005167 0.000005718 0.000005419 -0.000000923 0.000006830 368.3185999999999 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000163000 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H10O8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.3185999999999 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23859.inp" -scrdir="/scratch/" chk=000163000-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000163000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000032 0.051509 0.011843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.864676e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.0422455263 274 628 274 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3185999999999 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656101 0.000000 5.658557 7.901798 0.000000 1.632097 5.585222 5.586432 0.000000 1.635763 6.868753 6.868738 2.892826 0.000000 6.075883 1.852404 9.161037 5.777531 7.103258 0.000000 6.032787 6.951151 1.854434 6.108255 7.369933 8.453489 0.000000 5.667089 1.616513 6.897034 5.277273 7.116734 2.829354 5.967654 0.000000 6.918515 1.616440 8.879265 7.063602 8.017564 2.829751 7.678116 2.814532 0.000000 5.691325 7.735874 1.616134 5.153690 7.028943 8.781111 2.824079 6.543340 8.894552 0.000000 6.926666 9.430322 1.616107 6.981216 7.942029 10.743323 2.835152 8.451318 10.319187 2.816330 0.000000 1.906276 4.105270 6.391986 2.842739 2.835976 4.653246 6.201797 4.522646 5.196104 6.531733 7.761771 0.000000 1.906196 6.379899 4.106919 2.843696 2.836965 7.241929 4.601203 6.132308 7.490559 4.548010 5.205477 3.027210 0.000000 2.846151 2.821555 6.359910 3.092616 4.084408 3.491037 5.939585 3.141520 4.101658 6.306406 7.859336 1.402665 3.791033 0.000000 2.846638 6.336537 2.823588 3.096629 4.087262 7.334053 3.439866 5.745091 7.489940 3.167514 4.111726 3.786462 1.402696 4.091930 0.000000 4.131097 1.880851 7.349349 4.472533 5.163510 2.748573 6.628347 2.867324 2.862437 7.381160 8.826870 2.364888 4.987344 1.403132 5.290854 0.000000 4.131292 7.321664 1.881694 4.476451 5.166020 8.499843 2.740573 6.649584 8.323770 2.874647 2.860866 4.982835 2.364616 5.292491 1.403249 6.361999 0.000000 2.847212 4.664681 7.384815 4.082630 3.072642 5.172456 7.094706 5.435549 5.415903 7.723217 8.634618 1.403842 3.806753 2.479822 4.801004 2.783943 5.833427 0.000000 2.846657 7.373558 4.665459 4.082907 3.072486 8.297288 5.170078 7.280220 8.314818 5.442775 5.410687 3.807611 1.404081 4.807147 2.480403 5.840483 2.784046 4.136987 0.000000 4.695531 2.824094 8.241939 5.392724 5.365739 3.501918 7.465603 4.105041 3.134478 8.468547 9.620586 2.789942 5.539921 2.483749 6.089886 1.404143 7.074896 2.450959 6.109360 0.000000 4.695118 8.220880 2.823177 5.394294 5.366448 9.445992 3.537993 7.727883 9.086944 4.097642 3.115714 5.539094 2.789598 6.096635 2.483782 7.082070 1.403883 6.106482 2.450881 7.565821 0.000000 4.169374 4.143079 8.252234 5.220085 4.464037 4.682599 7.675916 5.253851 4.530492 8.615026 9.526819 2.420129 5.031790 2.864498 5.871412 2.416740 6.832922 1.414540 5.348466 1.414447 7.115406 0.000000 4.168709 8.240320 4.142715 5.219860 4.463056 9.348645 4.716484 8.006590 9.080823 5.248073 4.513134 5.034589 2.420089 5.881457 2.864904 6.845027 2.416790 5.350461 1.414401 7.122128 1.414587 6.433676 0.000000 2.979879 2.964751 5.871892 2.663192 4.442153 3.564007 5.556980 2.733049 4.449071 5.580275 7.440509 2.194837 3.823823 1.096009 3.799577 2.197927 5.041659 3.474533 5.047526 3.479481 6.050797 3.960216 6.044863 0.000000 2.980250 5.865129 2.967609 2.662978 4.441866 6.762771 3.522667 5.089074 7.145601 2.758588 4.458607 3.828681 2.194688 3.810807 1.096147 5.053127 2.198332 5.051330 3.474505 6.058203 3.479276 6.048035 3.959981 3.244985 0.000000 2.934575 5.759102 7.676919 4.387021 2.584506 6.196545 7.562857 6.489434 6.483910 8.106712 8.802528 2.168708 3.814160 3.455708 5.023056 3.878252 5.975018 1.095323 3.828058 3.454418 6.043541 2.197988 5.075600 4.358049 5.437072 0.000000 2.933780 7.672733 5.759462 4.385673 2.582387 8.458443 6.218171 7.785146 8.568857 6.488527 6.471308 3.818037 2.169028 5.030752 3.456260 5.984907 3.878339 3.832895 1.095326 6.051406 3.454296 5.079776 2.197695 5.436553 4.357697 3.256681 0.000000 5.789876 2.923885 9.079419 6.441639 6.426823 3.562601 8.146419 4.403507 2.672248 9.325075 10.444548 3.884113 6.581717 3.461384 7.077164 2.172584 7.998814 3.453464 7.108110 1.094671 8.470484 2.196435 8.054669 4.366400 7.026961 4.378418 7.042557 0.000000 5.789376 9.069526 2.920518 6.440340 6.425275 10.380955 3.631615 8.510458 9.855374 4.383707 2.635610 6.588143 3.883949 7.093246 3.460994 8.018932 2.171732 7.114270 3.453778 8.484379 1.094798 8.059867 2.197093 7.025935 4.365416 7.041524 4.378584 9.340512 0.000000 5.026115 5.000583 9.116984 6.190119 5.048331 5.470007 8.510056 6.222329 5.126322 9.581468 10.311597 3.416803 5.820940 3.958342 6.756032 3.412800 7.632750 2.179109 5.925206 2.176499 7.760604 1.093907 6.959116 5.053950 7.027500 2.539287 5.511919 2.533478 8.662661 0.000000 5.025243 9.109516 4.999501 6.188748 5.046040 10.232301 5.532182 8.968759 9.852089 6.207222 5.098736 5.826214 3.416813 6.768941 3.958729 7.649350 3.412844 5.930716 2.178963 7.772604 2.176739 6.963804 1.093914 7.026639 5.053527 5.510291 2.538871 8.662634 2.534437 7.346548 0.000000 6.937463 2.364155 9.667104 6.493947 8.022149 1.001777 8.910117 3.020407 3.100792 9.187381 11.259222 5.592069 8.055093 4.365417 8.029279 3.655919 9.164437 6.163640 9.161719 4.423352 10.177487 5.655236 10.171029 4.282823 7.375669 7.193150 9.376833 4.362699 11.082072 6.417557 11.082133 0.000000 6.872712 7.285677 2.365496 6.794611 8.269323 8.799850 1.001701 6.158230 7.963578 2.991755 3.130203 6.991451 5.530072 6.582682 4.303168 7.200222 3.646326 7.930574 6.157543 8.103725 4.465058 8.439030 5.693006 6.110275 4.217899 8.460981 7.209710 8.719637 4.445830 9.292461 6.488795 9.157608 0.000000 C12H10O8S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3185999999999 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,12,13,16,17,4,5,6,8,9,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,18)(16,17,19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:33SSSO1O1OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s2;s3;s2;s2;s3;s3;s1;s1;s12;s13;s2s14;s3s15;s12;s13;s16;s17;s18s20;s19s21;s14;s15;s18;s19;s20;s21;s22;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2721636 0.1156058 0.0939769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72900 LenC2= 11573 LenP2D= 34658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.34D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2255.81235947487 -2256.08880154411 -0.276442069236 -2255.30580670848 0.782994835629 -2254.92839278176 0.377413926721 -2254.92857201726 -0.000179235507 -2232.70594519286 22.222626824405 -2253.67965464026 -20.973709447399 -2252.30111437010 1.378540270157 -2257.03361450903 -4.732500138924 -2257.00418557781 0.029428931216 -2256.66236232507 0.341823252737 -2257.19436894107 -0.532006616000 -2257.21953644412 -0.025167503050 -2257.22866193000 -0.009125485882 -2257.23123564217 -0.002573712168 -2257.23127298150 -0.000037339328 -2257.23130880930 -0.000035827801 -2257.23131606465 -0.000007255354 -2257.23131821101 -0.000002146354 -2257.23131859273 -0.000000381719 -2257.23131866636 -0.000000073635 -2257.23131870362 -0.000000037258 -2257.23131870636 -0.000000002738 -2257.23131870698 -0.000000000618 -2257.23131870710 -0.000000000121 -2257.23131870716 -0.000000000062 -2257.23131871 26 2.249354513307e+03 -1.008519232176e+04 3.197564244220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368074. IVT= 248124 IEndB= 248124 NGot= 2818572288 MDV= 2108602515 LenX= 2108602515 LenY= 2108526998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720130075. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.95D+02 5.63D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 5.88D+02 3.40D+00. 99 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.91D+00 1.99D-01. 99 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.95D-03 7.42D-03. 94 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.33D-06 7.28D-05. 26 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.37D-10 8.59D-07. 5 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.26D-14 2.49D-08. 1 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 9.60D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 522 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.868 -1.785 245.214 -0.014 -22.664 182.565 523.446 8.890 549.533 -12.117 -81.352 501.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.500S Tue Sep 5 03:13:18 2017 -88.34285 -88.34154 -88.32254 -18.82340 -18.82199 -18.80640 -18.80631 -18.80541 -18.80532 -18.79004 -18.78996 -10.00469 -10.00388 -9.99906 -9.99883 -9.98359 -9.98312 -9.97714 -9.97628 -9.97609 -9.97566 -9.97229 -9.97180 -7.93337 -7.93207 -7.91459 -5.95293 -5.95207 -5.95164 -5.95076 -5.95051 -5.94920 -5.93445 -5.93246 -5.93173 -1.02584 -1.02455 -0.99538 -0.93937 -0.93789 -0.92282 -0.92188 -0.90560 -0.85568 -0.85484 -0.77190 -0.76311 -0.75497 -0.74919 -0.68512 -0.67704 -0.67416 -0.61863 -0.60670 -0.59578 -0.57408 -0.54076 -0.52525 -0.50207 -0.50061 -0.48560 -0.48242 -0.48001 -0.47724 -0.47233 -0.45900 -0.44928 -0.44749 -0.43374 -0.43185 -0.41712 -0.40227 -0.39811 -0.39507 -0.39421 -0.38474 -0.38358 -0.37885 -0.37816 -0.30897 -0.30699 -0.30595 -0.30321 -0.29790 -0.29475 -0.29311 -0.29211 -0.28486 -0.28382 -0.27951 -0.27833 -0.27627 -0.26726 -0.26629 -0.26609 -0.26543 -0.26076 -0.14378 -0.14289 -0.12448 -0.11635 -0.11526 -0.10256 -0.09908 -0.06950 -0.06382 -0.04006 -0.03745 -0.02434 -0.01758 -0.01514 -0.00383 -0.00055 0.03339 0.03473 0.03808 0.04779 0.07425 0.08455 0.09201 0.09825 0.09945 0.11585 0.11713 0.13766 0.14627 0.17152 0.17982 0.19598 0.19771 0.21036 0.21188 0.22580 0.23916 0.25373 0.25587 0.27117 0.27843 0.28089 0.28841 0.29562 0.30261 0.30945 0.31393 0.32452 0.32819 0.33390 0.33991 0.34144 0.34444 0.35220 0.35765 0.36141 0.36532 0.37285 0.39303 0.39962 0.41075 0.41446 0.42013 0.42494 0.43602 0.44759 0.46020 0.46888 0.48513 0.48957 0.49749 0.49768 0.52278 0.53333 0.54210 0.55062 0.55522 0.55768 0.56246 0.57589 0.57880 0.58703 0.58887 0.60431 0.60913 0.61158 0.62386 0.64103 0.64528 0.65312 0.66202 0.68696 0.69932 0.70597 0.70625 0.72464 0.72752 0.73155 0.74511 0.76126 0.76648 0.77196 0.77374 0.77681 0.78495 0.79571 0.79923 0.81529 0.82014 0.84609 0.84941 0.85430 0.85566 0.88449 0.91523 0.92541 0.93562 0.94526 0.96708 0.97589 0.99530 1.00185 1.01787 1.04131 1.06100 1.06788 1.10985 1.12552 1.20956 1.21714 1.26488 1.27179 1.28762 1.30356 1.35211 1.36517 1.39159 1.41680 1.42348 1.49298 1.56437 1.56612 4.98253 4.98366 5.02261 5.02542 5.03938 5.05492 5.05600 5.08670 5.15231 7.25780 7.29114 7.45724 22.20704 22.23954 22.47370 22.49140 22.49530 22.51499 22.58560 22.59970 22.62658 22.64368 22.71048 22.73006 41.33341 41.33417 41.38459 41.38925 41.41480 41.41760 41.42584 41.42763 191.48454 191.52446 191.72096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H 0.872419 0.996239 0.997905 -0.504955 -0.518788 -0.560980 -0.564833 -0.488898 -0.491640 -0.484649 -0.490726 -0.028712 -0.025629 -0.255469 -0.257140 -0.024877 -0.022950 -0.230165 -0.232744 -0.220360 -0.225529 -0.180753 -0.180689 0.324471 0.325674 0.291525 0.291773 0.293961 0.295643 0.259591 0.259687 0.390636 0.390961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O O O O O O O O C C C C C C C C C C C C 0.872419 0.996239 0.997905 -0.504955 -0.518788 -0.170343 -0.173873 -0.488898 -0.491640 -0.484649 -0.490726 -0.028712 -0.025629 0.069002 0.068535 -0.024877 -0.022950 0.061360 0.059029 0.073600 0.070114 0.078839 0.078998 0.00000 6.59664365e-01 1.24135526e+00 -2.37484135e+00 2.71867529e+02 -1.78508898e+00 2.45213635e+02 -1.40893008e-02 -2.26638014e+01 1.82564670e+02 -7.8690 -1.9762 0.0010 0.0014 0.0015 4.1107 14.3961 15.2605 22.5252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9556 15.0767 22.4543 27.1805 46.4056 78.9066 81.7897 99.4147 104.9499 144.2989 153.9269 163.1535 178.7929 182.5881 192.8320 194.4786 225.6836 232.8342 237.1041 252.5705 256.3121 265.5029 279.5611 297.4097 327.5841 329.5903 338.6946 381.5141 384.8899 414.8411 422.2249 425.7507 433.8585 449.1508 466.3708 532.1661 535.1184 572.1535 578.9311 627.7798 631.6738 679.7142 684.8931 691.8348 700.6971 789.2406 813.7720 817.2637 836.7487 837.3034 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